vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 10:11:10 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.221 0.526 0.336- 31 1.10 32 1.11 8 1.85 7 1.87 2 0.274 0.395 0.289- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.144 0.455 0.238- 37 1.10 39 1.10 38 1.10 8 1.87 4 0.652 0.643 0.476- 52 1.10 53 1.12 12 1.86 13 1.89 5 0.563 0.581 0.519- 56 1.08 57 1.11 55 1.11 12 1.86 6 0.590 0.776 0.475- 59 1.10 60 1.11 58 1.11 13 1.91 7 0.275 0.489 0.294- 18 1.64 17 1.66 2 1.87 1 1.87 8 0.175 0.534 0.256- 20 1.67 19 1.68 1 1.85 3 1.87 9 0.363 0.536 0.369- 42 1.48 43 1.51 18 1.62 25 1.74 10 0.444 0.469 0.344- 44 1.47 45 1.55 25 1.73 27 1.75 11 0.380 0.418 0.494- 46 1.48 47 1.50 26 1.74 25 1.74 12 0.611 0.579 0.441- 22 1.64 21 1.64 5 1.86 4 1.86 13 0.640 0.728 0.430- 23 1.68 24 1.68 4 1.89 6 1.91 14 0.632 0.423 0.424- 63 1.48 64 1.49 22 1.65 28 1.75 15 0.564 0.323 0.353- 66 1.47 65 1.49 30 1.74 28 1.79 16 0.560 0.367 0.550- 68 1.49 67 1.51 29 1.70 28 1.76 17 0.288 0.519 0.195- 33 0.98 7 1.66 18 0.311 0.513 0.368- 9 1.62 7 1.64 19 0.199 0.562 0.162- 40 0.96 8 1.68 20 0.139 0.595 0.285- 41 0.97 8 1.67 21 0.591 0.589 0.340- 54 0.96 12 1.64 22 0.629 0.502 0.453- 12 1.64 14 1.65 23 0.633 0.717 0.320- 61 0.97 13 1.68 24 0.685 0.778 0.441- 62 0.98 13 1.68 25 0.395 0.469 0.404- 10 1.73 9 1.74 11 1.74 26 0.352 0.458 0.581- 49 1.02 48 1.02 11 1.74 27 0.448 0.555 0.319- 50 0.98 51 1.06 10 1.75 28 0.585 0.373 0.443- 14 1.75 16 1.76 15 1.79 29 0.596 0.386 0.635- 70 1.03 69 1.03 16 1.70 30 0.599 0.259 0.315- 71 1.02 72 1.02 15 1.74 31 0.210 0.497 0.395- 1 1.10 32 0.230 0.576 0.360- 1 1.11 33 0.263 0.542 0.165- 17 0.98 34 0.268 0.372 0.355- 2 1.10 35 0.306 0.376 0.262- 2 1.10 36 0.247 0.378 0.244- 2 1.10 37 0.117 0.461 0.188- 3 1.10 38 0.128 0.438 0.300- 3 1.10 39 0.166 0.414 0.215- 3 1.10 40 0.180 0.584 0.119- 19 0.96 41 0.111 0.581 0.311- 20 0.97 42 0.378 0.557 0.279- 9 1.48 43 0.367 0.595 0.432- 9 1.51 44 0.480 0.444 0.404- 10 1.47 45 0.449 0.427 0.258- 10 1.55 46 0.348 0.367 0.462- 11 1.48 47 0.420 0.387 0.534- 11 1.50 48 0.321 0.475 0.571- 26 1.02 49 0.368 0.489 0.625- 26 1.02 50 0.479 0.568 0.318- 27 0.98 51 0.430 0.588 0.360- 27 1.06 52 0.644 0.645 0.548- 4 1.10 53 0.689 0.636 0.472- 4 1.12 54 0.603 0.623 0.303- 21 0.96 55 0.569 0.594 0.590- 5 1.11 56 0.552 0.530 0.514- 5 1.08 57 0.537 0.614 0.491- 5 1.11 58 0.588 0.827 0.446- 6 1.11 59 0.591 0.783 0.548- 6 1.10 60 0.557 0.753 0.460- 6 1.11 61 0.639 0.754 0.279- 23 0.97 62 0.685 0.808 0.492- 24 0.98 63 0.641 0.417 0.328- 14 1.48 64 0.670 0.399 0.480- 14 1.49 65 0.523 0.290 0.387- 15 1.49 66 0.556 0.365 0.275- 15 1.47 67 0.523 0.417 0.561- 16 1.51 68 0.542 0.298 0.561- 16 1.49 69 0.601 0.435 0.653- 29 1.03 70 0.623 0.358 0.651- 29 1.03 71 0.623 0.270 0.271- 30 1.02 72 0.608 0.221 0.355- 30 1.02 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.221116790 0.525943740 0.335851770 0.273753610 0.395117200 0.288921050 0.143662220 0.454592410 0.237955170 0.652424740 0.642518570 0.476492940 0.562968200 0.580896230 0.519267100 0.589624830 0.775889240 0.475116390 0.274505590 0.488519610 0.294309750 0.174760550 0.534430860 0.255801910 0.362987550 0.536250150 0.368867930 0.444436850 0.469226630 0.344405950 0.379708680 0.418463840 0.493779870 0.610738630 0.578988840 0.440763360 0.640077630 0.728391030 0.430176650 0.631553230 0.422917750 0.424431160 0.563955420 0.322846870 0.353186730 0.560481690 0.366958950 0.550076310 0.287546710 0.518629950 0.194841030 0.311334950 0.513298110 0.368396520 0.199228380 0.562028650 0.162190380 0.139127690 0.594673250 0.285029600 0.590717160 0.589087490 0.340048880 0.628763220 0.502312420 0.453424400 0.632823410 0.717281690 0.320215640 0.685203850 0.777706590 0.441172840 0.394885990 0.468530860 0.403694210 0.352081860 0.457504440 0.581077180 0.447716840 0.554521470 0.318987820 0.584505880 0.373011430 0.443030590 0.595615080 0.385901960 0.634910790 0.598734840 0.259107570 0.315086570 0.210251280 0.497394180 0.394901590 0.230217780 0.576350510 0.360024950 0.262906260 0.541801830 0.165009750 0.268454540 0.371852970 0.354579920 0.305506280 0.376053700 0.262214620 0.247082550 0.378057980 0.243818110 0.117216280 0.460902150 0.188086240 0.128128520 0.437550060 0.300367010 0.165826490 0.414425960 0.214883250 0.180468960 0.583743240 0.118713770 0.111037800 0.580973670 0.310604040 0.378281470 0.556732900 0.278999470 0.367191050 0.594812770 0.431626280 0.479618430 0.443512440 0.403757270 0.448986900 0.427082430 0.258225490 0.348210580 0.366644570 0.461701720 0.420172780 0.386891030 0.534159230 0.320591320 0.475197380 0.571289180 0.367511370 0.488712460 0.624859010 0.479130300 0.567559570 0.317550160 0.429555590 0.588334050 0.359819390 0.644486650 0.645330280 0.548097610 0.689253620 0.635536430 0.471564820 0.603405850 0.623485840 0.302974750 0.569495540 0.594343770 0.589933410 0.551881340 0.529909550 0.513659630 0.536928940 0.614141140 0.491453150 0.588139690 0.826675960 0.445794220 0.590896690 0.782791970 0.548069780 0.557062330 0.752678060 0.460025110 0.639262580 0.753658880 0.279024930 0.684836430 0.807978220 0.492466140 0.640807790 0.416994140 0.327647180 0.669997490 0.399472380 0.479574080 0.522685940 0.289949390 0.387053030 0.556183980 0.365215070 0.274789530 0.523025770 0.417066880 0.561047550 0.542432360 0.298032050 0.560758590 0.601046040 0.435059160 0.652516920 0.623266810 0.357944420 0.650602180 0.623277320 0.270388300 0.270924720 0.607916080 0.220517320 0.355129670 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 1 1 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.033333333 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 Length of vectors 0.033333333 0.050000000 0.066666667 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 1 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 129 number of dos NEDOS = 301 number of ions NIONS = 72 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = ****** max r-space proj IRMAX = 2501 max aug-charges IRDMAX= 4568 dimension x,y,z NGX = 150 NGY = 98 NGZ = 80 dimension x,y,z NGXF= 300 NGYF= 196 NGZF= 160 support grid NGXF= 300 NGYF= 196 NGZF= 160 ions per type = 6 10 8 6 42 NGX,Y,Z is equivalent to a cutoff of 8.31, 8.15, 8.87 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.29, 17.73 a.u. SYSTEM = No title POSCAR = No title Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 48.92 32.61 24.46*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 644.9 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 -0.00050 -0.00050 ROPT = -0.00050 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.206E-25a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 12.01 28.09 16.00 14.00 1.00 Ionic Valenz ZVAL = 4.00 4.00 6.00 5.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.77 1.11 0.73 0.75 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 NELECT = 184.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.19E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 125.00 843.54 Fermi-wavevector in a.u.,A,eV,Ry = 0.447645 0.845925 2.726412 0.200386 Thomas-Fermi vector in A = 1.426660 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type VOSKOWN= 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 37 real space projection scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 position of ions in fractional coordinates (direct lattice) 0.22111679 0.52594374 0.33585177 0.27375361 0.39511720 0.28892105 0.14366222 0.45459241 0.23795517 0.65242474 0.64251857 0.47649294 0.56296820 0.58089623 0.51926710 0.58962483 0.77588924 0.47511639 0.27450559 0.48851961 0.29430975 0.17476055 0.53443086 0.25580191 0.36298755 0.53625015 0.36886793 0.44443685 0.46922663 0.34440595 0.37970868 0.41846384 0.49377987 0.61073863 0.57898884 0.44076336 0.64007763 0.72839103 0.43017665 0.63155323 0.42291775 0.42443116 0.56395542 0.32284687 0.35318673 0.56048169 0.36695895 0.55007631 0.28754671 0.51862995 0.19484103 0.31133495 0.51329811 0.36839652 0.19922838 0.56202865 0.16219038 0.13912769 0.59467325 0.28502960 0.59071716 0.58908749 0.34004888 0.62876322 0.50231242 0.45342440 0.63282341 0.71728169 0.32021564 0.68520385 0.77770659 0.44117284 0.39488599 0.46853086 0.40369421 0.35208186 0.45750444 0.58107718 0.44771684 0.55452147 0.31898782 0.58450588 0.37301143 0.44303059 0.59561508 0.38590196 0.63491079 0.59873484 0.25910757 0.31508657 0.21025128 0.49739418 0.39490159 0.23021778 0.57635051 0.36002495 0.26290626 0.54180183 0.16500975 0.26845454 0.37185297 0.35457992 0.30550628 0.37605370 0.26221462 0.24708255 0.37805798 0.24381811 0.11721628 0.46090215 0.18808624 0.12812852 0.43755006 0.30036701 0.16582649 0.41442596 0.21488325 0.18046896 0.58374324 0.11871377 0.11103780 0.58097367 0.31060404 0.37828147 0.55673290 0.27899947 0.36719105 0.59481277 0.43162628 0.47961843 0.44351244 0.40375727 0.44898690 0.42708243 0.25822549 0.34821058 0.36664457 0.46170172 0.42017278 0.38689103 0.53415923 0.32059132 0.47519738 0.57128918 0.36751137 0.48871246 0.62485901 0.47913030 0.56755957 0.31755016 0.42955559 0.58833405 0.35981939 0.64448665 0.64533028 0.54809761 0.68925362 0.63553643 0.47156482 0.60340585 0.62348584 0.30297475 0.56949554 0.59434377 0.58993341 0.55188134 0.52990955 0.51365963 0.53692894 0.61414114 0.49145315 0.58813969 0.82667596 0.44579422 0.59089669 0.78279197 0.54806978 0.55706233 0.75267806 0.46002511 0.63926258 0.75365888 0.27902493 0.68483643 0.80797822 0.49246614 0.64080779 0.41699414 0.32764718 0.66999749 0.39947238 0.47957408 0.52268594 0.28994939 0.38705303 0.55618398 0.36521507 0.27478953 0.52302577 0.41706688 0.56104755 0.54243236 0.29803205 0.56075859 0.60104604 0.43505916 0.65251692 0.62326681 0.35794442 0.65060218 0.62327732 0.27038830 0.27092472 0.60791608 0.22051732 0.35512967 position of ions in cartesian coordinates (Angst): 6.63350370 10.51887480 5.03777655 8.21260830 7.90234400 4.33381575 4.30986660 9.09184820 3.56932755 19.57274220 12.85037140 7.14739410 16.88904600 11.61792460 7.78900650 17.68874490 15.51778480 7.12674585 8.23516770 9.77039220 4.41464625 5.24281650 10.68861720 3.83702865 10.88962650 10.72500300 5.53301895 13.33310550 9.38453260 5.16608925 11.39126040 8.36927680 7.40669805 18.32215890 11.57977680 6.61145040 19.20232890 14.56782060 6.45264975 18.94659690 8.45835500 6.36646740 16.91866260 6.45693740 5.29780095 16.81445070 7.33917900 8.25114465 8.62640130 10.37259900 2.92261545 9.34004850 10.26596220 5.52594780 5.97685140 11.24057300 2.43285570 4.17383070 11.89346500 4.27544400 17.72151480 11.78174980 5.10073320 18.86289660 10.04624840 6.80136600 18.98470230 14.34563380 4.80323460 20.55611550 15.55413180 6.61759260 11.84657970 9.37061720 6.05541315 10.56245580 9.15008880 8.71615770 13.43150520 11.09042940 4.78481730 17.53517640 7.46022860 6.64545885 17.86845240 7.71803920 9.52366185 17.96204520 5.18215140 4.72629855 6.30753840 9.94788360 5.92352385 6.90653340 11.52701020 5.40037425 7.88718780 10.83603660 2.47514625 8.05363620 7.43705940 5.31869880 9.16518840 7.52107400 3.93321930 7.41247650 7.56115960 3.65727165 3.51648840 9.21804300 2.82129360 3.84385560 8.75100120 4.50550515 4.97479470 8.28851920 3.22324875 5.41406880 11.67486480 1.78070655 3.33113400 11.61947340 4.65906060 11.34844410 11.13465800 4.18499205 11.01573150 11.89625540 6.47439420 14.38855290 8.87024880 6.05635905 13.46960700 8.54164860 3.87338235 10.44631740 7.33289140 6.92552580 12.60518340 7.73782060 8.01238845 9.61773960 9.50394760 8.56933770 11.02534110 9.77424920 9.37288515 14.37390900 11.35119140 4.76325240 12.88666770 11.76668100 5.39729085 19.33459950 12.90660560 8.22146415 20.67760860 12.71072860 7.07347230 18.10217550 12.46971680 4.54462125 17.08486620 11.88687540 8.84900115 16.55644020 10.59819100 7.70489445 16.10786820 12.28282280 7.37179725 17.64419070 16.53351920 6.68691330 17.72690070 15.65583940 8.22104670 16.71186990 15.05356120 6.90037665 19.17787740 15.07317760 4.18537395 20.54509290 16.15956440 7.38699210 19.22423370 8.33988280 4.91470770 20.09992470 7.98944760 7.19361120 15.68057820 5.79898780 5.80579545 16.68551940 7.30430140 4.12184295 15.69077310 8.34133760 8.41571325 16.27297080 5.96064100 8.41137885 18.03138120 8.70118320 9.78775380 18.69800430 7.15888840 9.75903270 18.69831960 5.40776600 4.06387080 18.23748240 4.41034640 5.32694505 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657 maximum and minimum number of plane-waves per node : 163657 163657 maximum number of plane-waves: 163657 maximum index in each direction: IXMAX= 48 IYMAX= 32 IZMAX= 24 IXMIN= -48 IYMIN= -32 IZMIN= -24 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 196 to avoid them WARNING: aliasing errors must be expected set NGY to 140 to avoid them WARNING: aliasing errors must be expected set NGZ to 98 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 563007. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7975. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2386 Maximum index for augmentation-charges 1444 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1448402E+04 (-0.4424098E+04) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15000.00132471 -Hartree energ DENC = -20515.22434332 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.27822568 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01337509 eigenvalues EBANDS = -1106.51646719 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.40206714 eV energy without entropy = 1448.38869206 energy(sigma->0) = 1448.39760878 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1216402E+04 (-0.1140023E+04) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15000.00132471 -Hartree energ DENC = -20515.22434332 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.27822568 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04496447 eigenvalues EBANDS = -2322.94980259 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 232.00032112 eV energy without entropy = 231.95535665 energy(sigma->0) = 231.98533297 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.5988872E+03 (-0.5953495E+03) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15000.00132471 -Hartree energ DENC = -20515.22434332 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.27822568 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02863374 eigenvalues EBANDS = -2921.82064986 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -366.88685688 eV energy without entropy = -366.91549061 energy(sigma->0) = -366.89640146 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6516075E+02 (-0.6493094E+02) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15000.00132471 -Hartree energ DENC = -20515.22434332 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.27822568 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01293933 eigenvalues EBANDS = -2986.96570543 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.04760686 eV energy without entropy = -432.06054618 energy(sigma->0) = -432.05191997 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1396009E+01 (-0.1393373E+01) number of electron 183.9999904 magnetization augmentation part 8.2926277 magnetization Broyden mixing: rms(total) = 0.42738E+01 rms(broyden)= 0.42713E+01 rms(prec ) = 0.44339E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15000.00132471 -Hartree energ DENC = -20515.22434332 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.27822568 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01293725 eigenvalues EBANDS = -2988.36171243 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.44361593 eV energy without entropy = -433.45655318 energy(sigma->0) = -433.44792835 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4594706E+02 (-0.1505867E+02) number of electron 183.9999928 magnetization augmentation part 6.3800960 magnetization Broyden mixing: rms(total) = 0.20942E+01 rms(broyden)= 0.20934E+01 rms(prec ) = 0.21321E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1459 1.1459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15000.00132471 -Hartree energ DENC = -20944.47751616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.55356784 PAW double counting = 10140.59822615 -9995.11499897 entropy T*S EENTRO = 0.04490515 eigenvalues EBANDS = -2533.34376933 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.49655503 eV energy without entropy = -387.54146018 energy(sigma->0) = -387.51152341 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3423124E+01 (-0.1323912E+01) number of electron 183.9999932 magnetization augmentation part 6.0972819 magnetization Broyden mixing: rms(total) = 0.10409E+01 rms(broyden)= 0.10406E+01 rms(prec ) = 0.10659E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2809 1.2809 1.2809 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15000.00132471 -Hartree energ DENC = -21085.87452400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.62616486 PAW double counting = 15057.99658323 -14913.21686994 entropy T*S EENTRO = 0.02592774 eigenvalues EBANDS = -2395.87374279 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.07343061 eV energy without entropy = -384.09935835 energy(sigma->0) = -384.08207319 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1452548E+01 (-0.2032659E+00) number of electron 183.9999929 magnetization augmentation part 6.1842306 magnetization Broyden mixing: rms(total) = 0.43816E+00 rms(broyden)= 0.43808E+00 rms(prec ) = 0.45756E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4700 2.2560 1.0770 1.0770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15000.00132471 -Hartree energ DENC = -21160.06958527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.62091615 PAW double counting = 17292.63555400 -17148.07794596 entropy T*S EENTRO = 0.04087040 eigenvalues EBANDS = -2324.01372210 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.62088248 eV energy without entropy = -382.66175288 energy(sigma->0) = -382.63450595 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5443854E+00 (-0.1641485E+00) number of electron 183.9999929 magnetization augmentation part 6.1578958 magnetization Broyden mixing: rms(total) = 0.13102E+00 rms(broyden)= 0.13087E+00 rms(prec ) = 0.14947E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3204 2.2932 1.1109 0.9387 0.9387 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15000.00132471 -Hartree energ DENC = -21242.98335613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.73316732 PAW double counting = 18945.86813612 -18801.61221253 entropy T*S EENTRO = 0.02415115 eigenvalues EBANDS = -2244.34941335 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.07649711 eV energy without entropy = -382.10064826 energy(sigma->0) = -382.08454750 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.5882619E-01 (-0.3384358E-01) number of electron 183.9999930 magnetization augmentation part 6.1509325 magnetization Broyden mixing: rms(total) = 0.83011E-01 rms(broyden)= 0.82934E-01 rms(prec ) = 0.99527E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2519 2.2881 1.1956 0.9346 0.9206 0.9206 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15000.00132471 -Hartree energ DENC = -21261.09746155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.21690823 PAW double counting = 19033.96473393 -18889.67924407 entropy T*S EENTRO = 0.01771520 eigenvalues EBANDS = -2226.68335297 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.01767092 eV energy without entropy = -382.03538612 energy(sigma->0) = -382.02357599 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3261911E-01 (-0.4641993E-02) number of electron 183.9999930 magnetization augmentation part 6.1483887 magnetization Broyden mixing: rms(total) = 0.62111E-01 rms(broyden)= 0.62065E-01 rms(prec ) = 0.78237E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3039 2.2467 1.4029 0.9752 0.9752 1.1117 1.1117 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15000.00132471 -Hartree energ DENC = -21274.18195326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.47662668 PAW double counting = 19050.03950233 -18905.71448234 entropy T*S EENTRO = 0.02988888 eigenvalues EBANDS = -2213.87766441 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.98505181 eV energy without entropy = -382.01494070 energy(sigma->0) = -381.99501478 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.7010895E-02 (-0.2915494E-01) number of electron 183.9999929 magnetization augmentation part 6.1428319 magnetization Broyden mixing: rms(total) = 0.91000E-01 rms(broyden)= 0.90833E-01 rms(prec ) = 0.10381E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2484 2.2011 2.2011 1.0933 1.0933 0.7848 0.7848 0.5804 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15000.00132471 -Hartree energ DENC = -21291.74353578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.78245372 PAW double counting = 19038.34478349 -18893.97150220 entropy T*S EENTRO = 0.02705814 eigenvalues EBANDS = -2196.66032859 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.97804092 eV energy without entropy = -382.00509906 energy(sigma->0) = -381.98706030 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2897128E-01 (-0.4954510E-02) number of electron 183.9999929 magnetization augmentation part 6.1443687 magnetization Broyden mixing: rms(total) = 0.45736E-01 rms(broyden)= 0.45703E-01 rms(prec ) = 0.55671E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2274 2.3286 2.3286 1.1079 1.1079 0.7452 0.7452 0.7279 0.7279 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15000.00132471 -Hartree energ DENC = -21304.65032122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.96874460 PAW double counting = 19016.59116428 -18872.17501514 entropy T*S EENTRO = 0.03623578 eigenvalues EBANDS = -2183.96290825 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.94906964 eV energy without entropy = -381.98530542 energy(sigma->0) = -381.96114824 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1232808E-02 (-0.3776542E-02) number of electron 183.9999930 magnetization augmentation part 6.1444200 magnetization Broyden mixing: rms(total) = 0.41552E-01 rms(broyden)= 0.41374E-01 rms(prec ) = 0.49829E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3044 2.6107 2.6107 1.0731 1.0731 1.1276 1.1276 0.9179 0.5993 0.5993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15000.00132471 -Hartree energ DENC = -21314.32987524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11193197 PAW double counting = 19015.67850809 -18871.24938686 entropy T*S EENTRO = 0.03923593 eigenvalues EBANDS = -2174.44374664 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.95030245 eV energy without entropy = -381.98953838 energy(sigma->0) = -381.96338109 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1366036E-02 (-0.1084037E-02) number of electron 183.9999930 magnetization augmentation part 6.1424163 magnetization Broyden mixing: rms(total) = 0.26134E-01 rms(broyden)= 0.26129E-01 rms(prec ) = 0.32086E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3246 3.2160 2.5022 1.1738 1.1738 1.0316 1.0316 1.0073 0.8464 0.6317 0.6317 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15000.00132471 -Hartree energ DENC = -21328.24351010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29100313 PAW double counting = 19003.91269251 -18859.46395717 entropy T*S EENTRO = 0.03789101 eigenvalues EBANDS = -2160.72881817 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.95166849 eV energy without entropy = -381.98955950 energy(sigma->0) = -381.96429883 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5487569E-02 (-0.6848970E-03) number of electron 183.9999930 magnetization augmentation part 6.1401076 magnetization Broyden mixing: rms(total) = 0.11323E-01 rms(broyden)= 0.11245E-01 rms(prec ) = 0.16239E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3481 3.5303 2.4991 1.3457 1.3457 1.0558 1.0558 0.9791 0.9791 0.7770 0.6309 0.6309 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15000.00132471 -Hartree energ DENC = -21337.19324887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38948415 PAW double counting = 18992.30605739 -18847.84938271 entropy T*S EENTRO = 0.03686250 eigenvalues EBANDS = -2151.88995882 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.95715606 eV energy without entropy = -381.99401855 energy(sigma->0) = -381.96944356 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1184770E-01 (-0.3518229E-03) number of electron 183.9999930 magnetization augmentation part 6.1405474 magnetization Broyden mixing: rms(total) = 0.11969E-01 rms(broyden)= 0.11947E-01 rms(prec ) = 0.14729E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4020 4.1232 2.4826 1.6328 1.2554 1.2554 1.0372 1.0372 0.9933 0.8677 0.8677 0.6357 0.6357 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15000.00132471 -Hartree energ DENC = -21344.87607595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42433178 PAW double counting = 18977.33964941 -18832.87735855 entropy T*S EENTRO = 0.03656003 eigenvalues EBANDS = -2144.25914077 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.96900376 eV energy without entropy = -382.00556378 energy(sigma->0) = -381.98119043 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7408501E-02 (-0.1405448E-03) number of electron 183.9999930 magnetization augmentation part 6.1407725 magnetization Broyden mixing: rms(total) = 0.64200E-02 rms(broyden)= 0.64015E-02 rms(prec ) = 0.81455E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4730 4.9612 2.4891 1.7774 1.5456 1.0437 1.0437 1.1626 1.1626 0.9342 0.9342 0.8205 0.6373 0.6373 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15000.00132471 -Hartree energ DENC = -21350.00059896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45520587 PAW double counting = 18975.25823319 -18830.79404664 entropy T*S EENTRO = 0.03735832 eigenvalues EBANDS = -2139.17559435 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.97641226 eV energy without entropy = -382.01377058 energy(sigma->0) = -381.98886503 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.6525997E-02 (-0.1245712E-03) number of electron 183.9999930 magnetization augmentation part 6.1400086 magnetization Broyden mixing: rms(total) = 0.84608E-02 rms(broyden)= 0.84504E-02 rms(prec ) = 0.97168E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5318 5.7015 2.5804 2.5804 1.2079 1.2079 0.6367 0.6367 1.0528 1.0528 0.9657 0.9860 0.9860 0.9250 0.9250 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15000.00132471 -Hartree energ DENC = -21353.11386923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.46827308 PAW double counting = 18975.23262244 -18830.76758556 entropy T*S EENTRO = 0.03643817 eigenvalues EBANDS = -2136.08184746 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.98293826 eV energy without entropy = -382.01937642 energy(sigma->0) = -381.99508431 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.5667290E-02 (-0.7604462E-04) number of electron 183.9999930 magnetization augmentation part 6.1402208 magnetization Broyden mixing: rms(total) = 0.45690E-02 rms(broyden)= 0.45210E-02 rms(prec ) = 0.53350E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5167 6.0392 2.7272 2.5825 1.3829 1.3829 0.6364 0.6364 0.9875 0.9875 0.9889 0.9889 0.9886 0.9886 0.8851 0.5477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15000.00132471 -Hartree energ DENC = -21354.83137598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.47003325 PAW double counting = 18980.19331851 -18835.72972171 entropy T*S EENTRO = 0.03665968 eigenvalues EBANDS = -2134.37054960 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.98860555 eV energy without entropy = -382.02526522 energy(sigma->0) = -382.00082544 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2922803E-02 (-0.2093609E-04) number of electron 183.9999930 magnetization augmentation part 6.1400744 magnetization Broyden mixing: rms(total) = 0.23885E-02 rms(broyden)= 0.23867E-02 rms(prec ) = 0.29718E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6022 6.7943 3.3247 2.4296 1.9188 1.1373 1.1373 0.6359 0.6359 1.1909 1.1909 0.9926 0.9926 0.8948 0.8948 0.7323 0.7323 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15000.00132471 -Hartree energ DENC = -21355.34596269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.46756376 PAW double counting = 18982.87124904 -18838.40742579 entropy T*S EENTRO = 0.03622290 eigenvalues EBANDS = -2133.85620588 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.99152835 eV energy without entropy = -382.02775125 energy(sigma->0) = -382.00360265 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.4416332E-02 (-0.3027309E-04) number of electron 183.9999930 magnetization augmentation part 6.1401732 magnetization Broyden mixing: rms(total) = 0.13677E-02 rms(broyden)= 0.13668E-02 rms(prec ) = 0.17103E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6191 7.3314 3.4014 2.2566 2.2566 0.6361 0.6361 1.0966 1.0966 1.1451 1.1451 1.1642 1.1642 0.9832 0.9832 0.8211 0.7037 0.7037 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15000.00132471 -Hartree energ DENC = -21355.96344316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45855738 PAW double counting = 18986.21958755 -18841.75492053 entropy T*S EENTRO = 0.03625000 eigenvalues EBANDS = -2133.23500623 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.99594468 eV energy without entropy = -382.03219468 energy(sigma->0) = -382.00802801 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.1219731E-02 (-0.3367703E-05) number of electron 183.9999930 magnetization augmentation part 6.1401472 magnetization Broyden mixing: rms(total) = 0.11381E-02 rms(broyden)= 0.11379E-02 rms(prec ) = 0.14065E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6915 7.7303 4.0662 2.4740 2.4740 1.4705 1.4705 1.1264 1.1264 0.6360 0.6360 1.0084 1.0084 1.0181 1.0181 0.9508 0.8361 0.6988 0.6988 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15000.00132471 -Hartree energ DENC = -21356.14996912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45719774 PAW double counting = 18985.57902689 -18841.11414919 entropy T*S EENTRO = 0.03618931 eigenvalues EBANDS = -2133.04849034 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.99716441 eV energy without entropy = -382.03335373 energy(sigma->0) = -382.00922752 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1585612E-02 (-0.1054132E-04) number of electron 183.9999930 magnetization augmentation part 6.1400217 magnetization Broyden mixing: rms(total) = 0.65888E-03 rms(broyden)= 0.65786E-03 rms(prec ) = 0.78257E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6914 7.9204 4.4453 2.5468 2.5468 1.5099 1.5099 1.1132 1.1132 0.6360 0.6360 1.0141 1.0141 1.0138 1.0138 1.0069 0.8501 0.8501 0.6980 0.6980 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15000.00132471 -Hartree energ DENC = -21356.28664571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45470429 PAW double counting = 18986.04628425 -18841.58163887 entropy T*S EENTRO = 0.03594646 eigenvalues EBANDS = -2132.91043074 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.99875002 eV energy without entropy = -382.03469648 energy(sigma->0) = -382.01073218 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3423055E-03 (-0.1223008E-05) number of electron 183.9999930 magnetization augmentation part 6.1399757 magnetization Broyden mixing: rms(total) = 0.71067E-03 rms(broyden)= 0.70833E-03 rms(prec ) = 0.81230E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7036 8.1301 4.7148 2.6151 2.6151 1.7215 1.1235 1.1235 0.6360 0.6360 1.0483 1.0483 1.2448 1.2448 1.1197 1.1197 0.9200 0.7579 0.7579 0.7862 0.7082 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15000.00132471 -Hartree energ DENC = -21356.31445010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45407166 PAW double counting = 18985.90968977 -18841.44509201 entropy T*S EENTRO = 0.03585003 eigenvalues EBANDS = -2132.88219198 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.99909233 eV energy without entropy = -382.03494236 energy(sigma->0) = -382.01104234 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2711290E-03 (-0.1296878E-05) number of electron 183.9999930 magnetization augmentation part 6.1400429 magnetization Broyden mixing: rms(total) = 0.58876E-03 rms(broyden)= 0.58860E-03 rms(prec ) = 0.66276E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7251 8.3487 5.2723 2.6995 2.5421 1.5998 1.5998 1.4852 1.0969 1.0969 0.6360 0.6360 0.9891 0.9891 1.0517 1.0517 1.0143 1.0143 0.8458 0.8458 0.7060 0.7060 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15000.00132471 -Hartree energ DENC = -21356.33520917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45362879 PAW double counting = 18985.57098538 -18841.10639340 entropy T*S EENTRO = 0.03582643 eigenvalues EBANDS = -2132.86123180 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.99936346 eV energy without entropy = -382.03518989 energy(sigma->0) = -382.01130560 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1190244E-03 (-0.3944636E-06) number of electron 183.9999930 magnetization augmentation part 6.1400479 magnetization Broyden mixing: rms(total) = 0.32933E-03 rms(broyden)= 0.32875E-03 rms(prec ) = 0.37514E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7354 8.4226 5.3167 2.7748 2.5842 2.0551 2.0551 1.1086 1.1086 0.6360 0.6360 1.0911 1.0911 1.1487 1.1487 1.0244 1.0244 0.9122 0.9122 0.9201 0.7191 0.7191 0.7688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15000.00132471 -Hartree energ DENC = -21356.34848698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45368545 PAW double counting = 18985.80290986 -18841.33841292 entropy T*S EENTRO = 0.03582468 eigenvalues EBANDS = -2132.84803286 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.99948248 eV energy without entropy = -382.03530716 energy(sigma->0) = -382.01142404 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.9806523E-04 (-0.3214995E-06) number of electron 183.9999930 magnetization augmentation part 6.1400463 magnetization Broyden mixing: rms(total) = 0.16089E-03 rms(broyden)= 0.16021E-03 rms(prec ) = 0.18932E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7872 8.6146 5.9599 3.4417 2.5058 2.2785 1.8900 1.1084 1.1084 1.2991 1.2991 0.6360 0.6360 1.1440 1.1440 1.0096 1.0096 1.0289 1.0289 0.8590 0.8366 0.8366 0.7155 0.7155 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15000.00132471 -Hartree energ DENC = -21356.36021187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45370094 PAW double counting = 18985.60876474 -18841.14425555 entropy T*S EENTRO = 0.03582836 eigenvalues EBANDS = -2132.83643748 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.99958055 eV energy without entropy = -382.03540891 energy(sigma->0) = -382.01152334 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.5678866E-04 (-0.3098143E-06) number of electron 183.9999930 magnetization augmentation part 6.1400448 magnetization Broyden mixing: rms(total) = 0.25228E-03 rms(broyden)= 0.25176E-03 rms(prec ) = 0.27412E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7506 8.6465 5.9518 3.4944 2.4681 2.2793 1.1099 1.1099 1.4761 1.4761 1.2355 1.2355 0.6360 0.6360 1.0419 1.0419 1.1434 1.1434 1.1618 0.8120 0.8120 0.8513 0.8513 0.7005 0.7005 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15000.00132471 -Hartree energ DENC = -21356.37346737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45378640 PAW double counting = 18985.43126834 -18840.96679915 entropy T*S EENTRO = 0.03584599 eigenvalues EBANDS = -2132.82330184 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.99963734 eV energy without entropy = -382.03548332 energy(sigma->0) = -382.01158600 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.7991708E-05 (-0.6271219E-07) number of electron 183.9999930 magnetization augmentation part 6.1400448 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15000.00132471 -Hartree energ DENC = -21356.37800935 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45380497 PAW double counting = 18985.40891529 -18840.94442501 entropy T*S EENTRO = 0.03585341 eigenvalues EBANDS = -2132.81881494 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.99964533 eV energy without entropy = -382.03549874 energy(sigma->0) = -382.01159646 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.9892 0.7215 0.7089 0.5201 (the norm of the test charge is 1.0000) 1 -57.4961 2 -57.4367 3 -57.9413 4 -57.8094 5 -57.3521 6 -57.9984 7 -93.0449 8 -93.4437 9 -93.0064 10 -92.9647 11 -92.7604 12 -93.1406 13 -93.6981 14 -93.1253 15 -92.8701 16 -92.8014 17 -79.3879 18 -79.7971 19 -80.3990 20 -80.1777 21 -79.8112 22 -79.7690 23 -80.3853 24 -80.2208 25 -71.9251 26 -72.1698 27 -72.3091 28 -71.9115 29 -72.3945 30 -72.1734 31 -41.6787 32 -41.5609 33 -43.4360 34 -41.2030 35 -41.1731 36 -41.2781 37 -41.7742 38 -41.8074 39 -41.7353 40 -44.7901 41 -44.6724 42 -39.7193 43 -39.9407 44 -39.8935 45 -39.6696 46 -39.6375 47 -39.7701 48 -42.8262 49 -42.8651 50 -43.3955 51 -42.9048 52 -41.9119 53 -41.6892 54 -44.0526 55 -41.2708 56 -41.4301 57 -41.1500 58 -41.6815 59 -41.7097 60 -41.6325 61 -44.6963 62 -44.5516 63 -39.9873 64 -39.7081 65 -39.9122 66 -40.0120 67 -39.5517 68 -39.8702 69 -42.9643 70 -42.9915 71 -42.9155 72 -42.9354 E-fermi : -5.0594 XC(G=0): -1.0299 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.9794 2.00000 2 -24.9064 2.00000 3 -24.4544 2.00000 4 -24.4251 2.00000 5 -24.3218 2.00000 6 -24.2143 2.00000 7 -23.7506 2.00000 8 -23.6370 2.00000 9 -20.8588 2.00000 10 -20.5296 2.00000 11 -20.2945 2.00000 12 -20.2773 2.00000 13 -19.5425 2.00000 14 -19.4131 2.00000 15 -17.2599 2.00000 16 -17.2376 2.00000 17 -16.7684 2.00000 18 -16.7007 2.00000 19 -16.3189 2.00000 20 -16.2732 2.00000 21 -13.6712 2.00000 22 -13.6248 2.00000 23 -13.3779 2.00000 24 -13.3072 2.00000 25 -12.9319 2.00000 26 -12.7619 2.00000 27 -12.5458 2.00000 28 -12.4751 2.00000 29 -12.3511 2.00000 30 -12.3115 2.00000 31 -11.8956 2.00000 32 -11.6437 2.00000 33 -11.5557 2.00000 34 -11.4001 2.00000 35 -11.3218 2.00000 36 -11.1218 2.00000 37 -10.5709 2.00000 38 -10.2983 2.00000 39 -10.2927 2.00000 40 -10.1642 2.00000 41 -10.0331 2.00000 42 -9.9282 2.00000 43 -9.7825 2.00000 44 -9.6960 2.00000 45 -9.6325 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98 -0.1406 -0.00000 99 -0.1212 -0.00000 100 -0.0080 -0.00000 101 0.1382 -0.00000 102 0.1666 -0.00000 103 0.2471 -0.00000 104 0.3065 0.00000 105 0.3537 0.00000 106 0.4004 0.00000 107 0.4826 0.00000 108 0.5106 0.00000 109 0.5441 0.00000 110 0.5705 0.00000 111 0.5759 0.00000 112 0.6609 0.00000 113 0.6884 0.00000 114 0.7107 0.00000 115 0.7396 0.00000 116 0.7902 0.00000 117 0.7997 0.00000 118 0.8207 0.00000 119 0.8343 0.00000 120 0.8542 0.00000 121 0.8828 0.00000 122 0.9152 0.00000 123 0.9628 0.00000 124 1.0088 0.00000 125 1.0349 0.00000 126 1.0687 0.00000 127 1.0796 0.00000 128 1.0924 0.00000 129 1.1345 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.175 13.530 0.001 0.003 -0.001 -0.004 -0.010 0.003 13.530 17.991 0.001 0.004 -0.001 -0.005 -0.013 0.003 0.001 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-------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4633.56525 4493.02070 5873.40307 569.53950 -557.76694 1173.32733 Hartree 6596.63753 6622.94121 8136.79728 519.04378 -463.44010 1138.89671 E(xc) -723.71161 -724.35347 -724.32817 0.05045 -0.26892 -0.20933 Local -13205.90118-13109.00028-15989.63153 -1088.93121 997.38187 -2314.08703 n-local -65.33680 -61.76424 -62.99408 -1.20063 -0.27014 0.02680 augment 10.68791 10.49826 9.76138 -0.16678 1.57909 -0.15052 Kinetic 2740.21526 2742.83937 2731.38864 5.57549 19.53754 3.32671 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -1.0808888 -13.0557102 -12.8406668 3.9105888 -3.2475993 1.1306760 in kB -0.1924195 -2.3241737 -2.2858917 0.6961618 -0.5781367 0.2012826 external PRESSURE = -1.6008283 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : 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-0.316439 -0.132335 -0.178035 5.24282 10.68862 3.83703 -0.068244 0.164862 -0.026540 10.88963 10.72500 5.53302 -0.167361 0.012238 0.094821 13.33311 9.38453 5.16609 -0.176908 -0.133040 -0.226536 11.39126 8.36928 7.40670 -0.166571 -0.052436 0.430435 18.32216 11.57978 6.61145 -0.008408 -0.261757 0.623484 19.20233 14.56782 6.45265 -0.042579 0.483473 -0.146745 18.94660 8.45836 6.36647 0.015073 -0.160253 0.383570 16.91866 6.45694 5.29780 0.647043 -0.288011 0.583793 16.81445 7.33918 8.25114 -0.688093 0.309974 -0.605376 8.62640 10.37260 2.92262 -0.030404 0.018610 0.081433 9.34005 10.26596 5.52595 -0.669131 -0.132190 0.185859 5.97685 11.24057 2.43286 0.107298 -0.162148 0.224476 4.17383 11.89346 4.27544 0.118823 0.010271 -0.120737 17.72151 11.78175 5.10073 -0.270050 -0.391812 -0.177689 18.86290 10.04625 6.80137 0.275974 -0.486470 -0.270016 18.98470 14.34563 4.80323 0.195170 -0.047894 -0.034607 20.55612 15.55413 6.61759 -0.295306 0.073716 0.313057 11.84658 9.37062 6.05541 0.045730 -0.095648 -0.161672 10.56246 9.15009 8.71616 -0.119495 0.174604 -0.160101 13.43151 11.09043 4.78482 -1.089027 0.020874 0.658077 17.53518 7.46023 6.64546 -0.103410 -0.040856 -0.254667 17.86845 7.71804 9.52366 1.043564 0.426760 0.869682 17.96205 5.18215 4.72630 -0.330103 0.363855 0.084376 6.30754 9.94788 5.92352 -0.048263 0.002840 -0.004246 6.90653 11.52701 5.40037 -0.056897 -0.029445 -0.040148 7.88719 10.83604 2.47515 0.013307 -0.022103 0.023867 8.05364 7.43706 5.31870 -0.000200 0.032015 -0.011489 9.16519 7.52107 3.93322 -0.015580 0.030981 0.007772 7.41248 7.56116 3.65727 0.025459 -0.009506 0.015363 3.51649 9.21804 2.82129 -0.085152 -0.022846 -0.070061 3.84386 8.75100 4.50551 -0.035745 -0.024306 0.039037 4.97479 8.28852 3.22325 0.036354 -0.019312 -0.024060 5.41407 11.67486 1.78071 -0.160935 0.134861 -0.198605 3.33113 11.61947 4.65906 -0.176378 -0.030483 0.071721 11.34844 11.13466 4.18499 -0.586604 -0.034156 -0.080510 11.01573 11.89626 6.47439 0.023282 -0.115219 -0.049758 14.38855 8.87025 6.05636 0.413550 -0.080611 0.203762 13.46961 8.54165 3.87338 -0.308821 0.502985 0.583333 10.44632 7.33289 6.92553 -0.100248 -0.147327 -0.024792 12.60518 7.73782 8.01239 0.027573 0.087740 -0.193579 9.61774 9.50395 8.56934 -0.037128 -0.135726 -0.099594 11.02534 9.77425 9.37289 0.245763 -0.078611 -0.042208 14.37391 11.35119 4.76325 2.163193 1.113363 -0.210752 12.88667 11.76668 5.39729 1.225862 -0.869749 -0.773278 19.33460 12.90661 8.22146 0.197197 0.080265 0.191373 20.67761 12.71073 7.07347 -0.576966 -0.206112 -0.238327 18.10218 12.46972 4.54462 0.271399 0.529190 -0.265311 17.08487 11.88688 8.84900 -0.025359 -0.184738 -0.441635 16.55644 10.59819 7.70489 -0.688739 -0.696934 0.296882 16.10787 12.28282 7.37180 0.005019 -0.145091 0.316128 17.64419 16.53352 6.68691 0.164706 -0.185042 -0.016873 17.72690 15.65584 8.22105 0.045923 -0.060677 -0.028191 16.71187 15.05356 6.90038 0.238605 -0.139801 -0.016342 19.17788 15.07318 4.18537 -0.029965 -0.086724 0.249517 20.54509 16.15956 7.38699 0.035182 -0.223693 -0.362286 19.22423 8.33988 4.91471 0.091958 -0.006059 -0.200098 20.09992 7.98945 7.19361 -0.016367 -0.143053 -0.128418 15.68058 5.79899 5.80580 -0.011091 0.092534 0.021894 16.68552 7.30430 4.12184 -0.091416 0.232994 -0.271626 15.69077 8.34134 8.41571 0.220226 -0.232226 -0.099576 16.27297 5.96064 8.41138 0.071505 -0.065054 -0.011508 18.03138 8.70118 9.78775 -0.164824 -0.536610 -0.148544 18.69800 7.15889 9.75903 -0.373447 0.183215 -0.152931 18.69832 5.40777 4.06387 0.060582 0.004101 -0.024205 18.23748 4.41035 5.32695 -0.003165 -0.013615 0.041740 ----------------------------------------------------------------------------------- total drift: 0.002138 -0.029571 0.013507 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -381.9996453281 eV energy without entropy= -382.0354987379 energy(sigma->0) = -382.01159646 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.672 1.501 0.013 2.187 2 0.671 1.503 0.017 2.192 3 0.672 1.508 0.017 2.197 4 0.671 1.483 0.013 2.168 5 0.673 1.516 0.017 2.207 6 0.670 1.487 0.017 2.173 7 0.669 0.968 0.338 1.975 8 0.673 0.964 0.320 1.957 9 0.685 0.990 0.291 1.966 10 0.682 0.974 0.232 1.889 11 0.678 0.980 0.237 1.894 12 0.669 0.981 0.354 2.004 13 0.670 0.931 0.300 1.901 14 0.672 0.958 0.271 1.901 15 0.679 0.968 0.223 1.870 16 0.679 0.984 0.243 1.906 17 1.243 2.949 0.010 4.202 18 1.239 2.986 0.006 4.231 19 1.242 2.955 0.010 4.207 20 1.245 2.945 0.011 4.201 21 1.242 2.968 0.010 4.220 22 1.235 2.980 0.005 4.220 23 1.240 2.951 0.010 4.200 24 1.247 2.930 0.010 4.187 25 0.972 2.213 0.006 3.191 26 0.965 2.227 0.014 3.206 27 0.978 2.217 0.016 3.211 28 0.974 2.176 0.006 3.155 29 0.962 2.236 0.013 3.211 30 0.962 2.231 0.014 3.207 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.160 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.162 0.002 0.000 0.164 38 0.162 0.002 0.000 0.164 39 0.161 0.002 0.000 0.164 40 0.156 0.006 0.000 0.162 41 0.156 0.006 0.000 0.163 42 0.152 0.001 0.000 0.153 43 0.151 0.001 0.000 0.152 44 0.154 0.001 0.000 0.155 45 0.145 0.001 0.000 0.146 46 0.153 0.001 0.000 0.154 47 0.151 0.001 0.000 0.151 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.173 0.005 0.000 0.178 51 0.151 0.003 0.000 0.154 52 0.160 0.002 0.000 0.163 53 0.155 0.002 0.000 0.157 54 0.153 0.006 0.000 0.160 55 0.159 0.002 0.000 0.161 56 0.166 0.002 0.000 0.169 57 0.161 0.002 0.000 0.163 58 0.160 0.002 0.000 0.162 59 0.161 0.002 0.000 0.164 60 0.160 0.002 0.000 0.162 61 0.153 0.006 0.000 0.159 62 0.152 0.006 0.000 0.158 63 0.153 0.001 0.000 0.154 64 0.152 0.001 0.000 0.153 65 0.151 0.001 0.000 0.152 66 0.154 0.001 0.000 0.154 67 0.150 0.001 0.000 0.150 68 0.152 0.001 0.000 0.153 69 0.157 0.004 0.000 0.161 70 0.158 0.004 0.000 0.162 71 0.161 0.004 0.000 0.166 72 0.162 0.004 0.000 0.166 -------------------------------------------------- tot 33.12 55.77 3.05 91.94 total amount of memory used by VASP MPI-rank0 563007. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7975. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 699.628 User time (sec): 632.898 System time (sec): 66.731 Elapsed time (sec): 701.664 Maximum memory used (kb): 1293124. Average memory used (kb): N/A Minor page faults: 373449 Major page faults: 0 Voluntary context switches: 12457